4-fluoro-2-(trifluoromethyl)aniline

• ChemBase ID: 6902
• Molecular Formular: C7H5F4N
• Molecular Mass: 179.1149128
• Monoisotopic Mass: 179.03581205
• SMILES: c1(c(ccc(c1)F)N)C(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H5F4N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2
• InChIKey: LRCQLCWUUBSUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-fluoro-2-(trifluoromethyl)aniline
• Synonyms: 2-Amino-5-fluorobenzotrifluoride; 2-Amino-5-fluorobenzotrifluoride; α,α,α,4-Tetrafluoro-o-toluidine; 4-Fluoro-2-(trifluoromethyl)aniline; 4-Fluoro-2-(trifluoromethyl)aniline; 4-Fluoro-2-(trifluoromethyl)aniline; 2-Amino-5-fluorobenzotrifluoride 98%; 2-氨基-5-氟三氟甲苯; 5-氟-2-氨基三氟甲苯; 4-氟-2-三氟甲基苯胺; 2-氨基-5-氟三氟甲苯

Database IDs

• CAS Number: 393-39-5
• EC Number: 206-886-7
• MDL Number: MFCD00007831
• Beilstein Number: 2098758
• PubChem SID: 24853031; 160970209
• PubChem CID: 67853

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.164789
• LogD (pH = 7.4): 2.1648693
• Log P: 2.1648703
• Molar Refractivity: 36.9485 cm^3
• Polarizability: 12.584154 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -30°C
• Boiling Point: 70-71°C/18mm; 70-72 °C/17.5 mmHg(lit.); 70-72°C/17.5mm; 70-72°C/18mm
• Flash Point: 161.6 °F; 72 °C; 72°C; 72°C(161°F)
• Density: 1.38; 1.38 g/mL at 25 °C(lit.); 1.380
• Refractive Index: 1.463; 1.4630; 1.4640; n20/D 1.464(lit.)
• Hydrophobicity(logP): 2.529

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; TOXIC
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 20/21/22-36/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H311-H302-H332-H315-H319-H227
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 99%
• Linear Formula: FC6H3(CF3)NH2

DETAILS

Sigma Aldrich - 217751

Packaging
5 g in glass bottle